(5'alpha,10alpha)-5'-Benzyl-12'-Hydroxy-2'-Methyl-3',6',18-Trioxo-9,10-Dihydroergotaman Methanesulfonate (1:1)
[CAS 11032-41-0]

Identification

• Classification: API >> Circulatory system medication >> Peripheral vasodilator
• Name: (5'alpha,10alpha)-5'-Benzyl-12'-Hydroxy-2'-Methyl-3',6',18-Trioxo-9,10-Dihydroergotaman Methanesulfonate (1:1)
• Synonyms: (10αH)-5'α-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman mesylate; (10αH)-5'α-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate; 9,10-Dihydro-12¢-hydroxy-2¢-methyl-5¢-(phenylmethyl)ergotaman-3¢,6¢,18-trione mesylate
• Molecular Formula: C₃₄H₄₁N₅O₈S
• Molecular Weight: 679.78
• CAS Registry Number: 11032-41-0
• SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O
• InChI: 1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
• InChIKey: ADYPXRFPBQGGAH-UMYZUSPBSA-N

Properties

• Refractive index: (Cal.)
• solubility: Soluble to 100 mM in DMSO

References

• (1): Yuan et al.. Genetic mapping targets of differential chemical phenotypes in Plasmodium falciparum, Nature Chemical Biology, 2009